Picture of DNA strand

Pioneering chemical biology & medicinal chemistry through Open Access research...

Strathprints makes available scholarly Open Access content by researchers in the Department of Pure & Applied Chemistry, based within the Faculty of Science.

Research here spans a wide range of topics from analytical chemistry to materials science, and from biological chemistry to theoretical chemistry. The specific work in chemical biology and medicinal chemistry, as an example, encompasses pioneering techniques in synthesis, bioinformatics, nucleic acid chemistry, amino acid chemistry, heterocyclic chemistry, biophysical chemistry and NMR spectroscopy.

Explore the Open Access research of the Department of Pure & Applied Chemistry. Or explore all of Strathclyde's Open Access research...

Molecular dynamics study of the interface between water and 2-nitrophenyl octyl ether

Jorge, Miguel and Cordeiro, M. Natalia D. S. (2008) Molecular dynamics study of the interface between water and 2-nitrophenyl octyl ether. Journal of Physical Chemistry B, 112 (8). pp. 2415-2429. ISSN 1520-6106

[img]
Preview
PDF (Jorge-Cordeiro-JPCB2008-interface-between-water-and-2-nitrophenyloctyl-ether.compressed)
Jorge_Cordeiro_JPCB2008_interface_between_water_and_2_nitrophenyloctyl_ether.compressed.pdf
Accepted Author Manuscript

Download (1MB)| Preview

    Abstract

    We present results of molecular dynamics simulations of the interface between water and 2-nitrophenyl octyl ether (NPOE). This system is analyzed in detail using a procedure to calculate intrinsic profiles of several important properties (density, radial distribution functions, hydrogen bonds, molecular orientation, self-diffusion). The interface was found to be molecularly sharp but corrugated by thermal fluctuations. Using a method based on capillary wave theory, we have estimated the interfacial tension and obtained good agreement with values calculated from the virial route. The results were compared to simulations of the water/nitrobenzene interface. The presence of an alkyl chain in NPOE introduces an added degree of hydrophobicity, which causes an increase in the interfacial tension. Furthermore, interfacial NPOE molecules are less organized than nitrobenzene and show a distinct dynamic response. These results shed light on the observed differences between these two organic liquids in electrochemical studies.